1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile

C21H18N2O — CID 58694494

IUPAC1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H18N2O/c1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23/h5-8,10-11,13H,4H2,1-3H3
InChIKeyNJSJHUPHWNMIAQ-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.25
Rot. Bonds2

About 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile

1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile (PubChem CID 58694494) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
PubChem CID58694494
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
SMILESCCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21
InChIInChI=1S/C21H18N2O/c1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23/h5-8,10-11,13H,4H2,1-3H3
InChIKeyNJSJHUPHWNMIAQ-UHFFFAOYSA-N
XLogP4.25
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The IUPAC name of 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile (CID 58694494) is 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The canonical SMILES for 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile is CCn1c(C#Cc2ccccc2C)c(C#N)c2ccc(OC)cc21.
What is the InChIKey of 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
The InChIKey is NJSJHUPHWNMIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O/c1-4-23-20(12-9-16-8-6-5-7-15(16)2)19(14-22)18-11-10-17(24-3)13-21(18)23/h5-8,10-11,13H,4H2,1-3H3.
What are the key properties of 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile?
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile has a molecular weight of 314.39 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile is sourced from PubChem (CID 58694494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).